propyrisulfuron_CONF187_gas

Title:	propyrisulfuron_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428014
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF187_gas
Cl	-5.195548	-1.035951	-0.879896
S	-2.196716	-1.054485	1.099494
O	-3.055655	-2.202828	1.069239
O	-1.914720	-0.337227	2.321629
O	-1.288594	-2.351994	-1.470845
O	2.882261	0.398885	2.317233
O	5.410131	-1.339937	-1.173500
N	-2.129651	1.210314	-0.425624
N	-0.938292	1.578110	0.018017
N	-4.018951	1.211424	-1.601240
N	-0.678223	-1.426116	0.523956
N	0.908659	-2.018592	-1.065458
N	1.886772	-0.817678	0.665705
N	3.157936	-1.687452	-1.120342
C	-2.797992	0.065994	-0.091941
C	-0.470457	2.699556	-0.453479
C	0.865536	3.128805	0.070326
C	-2.906704	1.875141	-1.345018
C	0.747594	3.937049	1.364358
C	-1.187890	3.498256	-1.385262
C	-2.404631	3.088576	-1.838150
C	-3.955654	0.111592	-0.852034
C	2.110045	4.311922	1.926893
C	-0.439567	-1.959144	-0.716626
C	2.024487	-1.483730	-0.469942
C	2.984303	-0.288795	1.193987
C	4.245598	-1.164066	-0.576089
C	4.229720	-0.427169	0.604640
C	1.609724	0.487832	2.950295
C	5.449700	-2.104735	-2.368469
H	1.475335	2.240911	0.248334
H	1.384522	3.720504	-0.688238
H	0.188723	3.350925	2.098088
H	0.156189	4.838528	1.182175
H	-0.748224	4.422851	-1.732638
H	-2.985488	3.649717	-2.555850
H	2.706767	3.423805	2.141689
H	2.676520	4.926119	1.225177
H	2.012298	4.877408	2.853115
H	1.078389	-2.469734	-1.951869
H	5.124698	-0.004282	1.034105
H	1.240750	-0.491880	3.256251
H	0.861769	0.957953	2.310540
H	1.765386	1.101254	3.833342
H	5.098366	-3.124201	-2.207692
H	6.493788	-2.124018	-2.668996
H	4.851395	-1.651520	-3.159189
H	0.114254	-0.985400	1.003136

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.689665
S2	C15	1.742562
S2	N11	1.665886
S2	O4	1.444851
S2	O3	1.434358
O5	C24	1.201676
O6	C29	1.424089
O6	C26	1.320984
O7	C30	1.419307
O7	C27	1.320594
N8	C18	1.375170
N8	C15	1.366562
N8	N9	1.323415
N9	C16	1.303388
N10	C22	1.332271
N10	C18	1.320327
N11	C24	1.371174
N11	H48	1.025604
N12	C24	1.393891
N12	C25	1.373240
N12	H40	1.008991
N13	C26	1.327921
N13	C25	1.323739
N14	C27	1.324067
N14	C25	1.322584
C15	C22	1.385641
C16	C17	1.497833
C16	C20	1.421567
C17	C19	1.530257
C17	H32	1.093103
C17	H31	1.091741
C18	C21	1.402741
C19	C23	1.520937
C19	H34	1.093442
C19	H33	1.092812
C20	C21	1.361398
C20	H35	1.081135
C21	H36	1.080448
C23	H37	1.091314
C23	H38	1.091117
C23	H39	1.089594
C26	C28	1.384753
C27	C28	1.391902
C28	H41	1.079008
C29	H43	1.090751
C29	H42	1.090682
C29	H44	1.086411
C30	H47	1.090234
C30	H45	1.090227
C30	H46	1.086650

Total SCF energy

	Value	Units
Total Energy	-2238.46956631	Eh
Nuclear Repulsion	3562.50821683	Eh
Electronic Energy	-5800.97778315	Eh
One Electron Energy	-10155.88737285	Eh
Two Electron Energy	4354.90958970	Eh
Potential Energy	-4469.95175128	Eh
Kinetic Energy	2231.48218497	Eh
Virial Ratio	2.00313127
Dispersion correction	-0.029670013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.64774	-38.54383	3.10392
y	25.47089	-23.27312	2.19777
z	7.24131	-7.96087	-0.71955
μ [Debye]			9.83851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46956631	Eh
Final Single Point Energy	-2238.49923633
Nuclear Repulsion	3562.50821683	Eh
Dispersion correction	-0.029670013	Eh

Report data

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